4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid

C26H42N2O6 — CID 22742078

IUPAC4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid
SMILESCOC(=O)CCCN(CCCC(=O)O)c1ccc(NC(C)=O)c(OCCC(C)CC(C)(C)C)c1
InChIInChI=1S/C26H42N2O6/c1-19(18-26(3,4)5)13-16-34-23-17-21(11-12-22(23)27-20(2)29)28(14-7-9-24(30)31)15-8-10-25(32)33-6/h11-12,17,19H,7-10,13-16,18H2,1-6H3,(H,27,29)(H,30,31)
InChIKeySHKDECOKYWNGIS-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.11
Rot. Bonds15

About 4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid

4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid (PubChem CID 22742078) has the molecular formula C26H42N2O6 and a molecular weight of 478.63 g/mol. Its IUPAC name is 4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid.

Molecular Properties

Compound Name4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid
PubChem CID22742078
Molecular FormulaC26H42N2O6
Molecular Weight478.63 g/mol
Exact Mass478.30
IUPAC Name4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid
SMILESCOC(=O)CCCN(CCCC(=O)O)c1ccc(NC(C)=O)c(OCCC(C)CC(C)(C)C)c1
InChIInChI=1S/C26H42N2O6/c1-19(18-26(3,4)5)13-16-34-23-17-21(11-12-22(23)27-20(2)29)28(14-7-9-24(30)31)15-8-10-25(32)33-6/h11-12,17,19H,7-10,13-16,18H2,1-6H3,(H,27,29)(H,30,31)
InChIKeySHKDECOKYWNGIS-UHFFFAOYSA-N
XLogP5.11
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid with MolForge

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Related Compounds

4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid
CID 22742084
3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride
CID 86652691
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
CID 82320137
N-[4-fluoro-2-(3-hydroxypropoxy)phenyl]acetamide
CID 174413387
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
4-[N-[3-(2-methoxyethoxy)propyl]anilino]butanoic acid
CID 103410825
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
CID 82319968
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128
4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoylamino]butanoic acid
CID 122076970
6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid
CID 60934555
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064

Frequently Asked Questions

What is the IUPAC name of 4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid?
The IUPAC name of 4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid (CID 22742078) is 4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid.
What is the SMILES notation for 4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid?
The canonical SMILES for 4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid is COC(=O)CCCN(CCCC(=O)O)c1ccc(NC(C)=O)c(OCCC(C)CC(C)(C)C)c1.
What is the InChIKey of 4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid?
The InChIKey is SHKDECOKYWNGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O6/c1-19(18-26(3,4)5)13-16-34-23-17-21(11-12-22(23)27-20(2)29)28(14-7-9-24(30)31)15-8-10-25(32)33-6/h11-12,17,19H,7-10,13-16,18H2,1-6H3,(H,27,29)(H,30,31).
What are the key properties of 4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid?
4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid has a molecular weight of 478.63 g/mol, XLogP of 5.11, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetamido-N-(4-methoxy-4-oxobutyl)-3-(3,5,5-trimethylhexoxy)anilino]butanoic acid is sourced from PubChem (CID 22742078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).